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SIAL-ZINC04823334

 MMsINC code: MMs03926023
Type: Neutral
Formula: C11H18N2
SMILES:   N(CC)(CC)C1C=CCCC1C#N
InChI:   InChI=1/C11H18N2/c1-3-13(4-2)11-8-6-5-7-10(11)9-12/h6,8,10-11H,3-5,7H2,1-2H3/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=42.8382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.279 g/mol  logS: -1.3285  SlogP: 2.18658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272301  Sterimol/B1: 2.58241  Sterimol/B2: 2.71049  Sterimol/B3: 4.95569
  Sterimol/B4: 6.39187  Sterimol/L: 10.2846 
 
 Surface and Volume Properties
  Accessible surface: 390.201  Positive charged surface: 270.87  Negative charged surface: 119.331  Volume: 199.875
  Hydrophobic surface: 273.66  Hydrophilic surface: 116.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03926024
SIAL-ZINC04823334